CAS 5413-85-4|4,6-dichloropyrimidin-5-amine|4,6-dichloropyrimidin-5-amine|5-Amino-4,6-dichloropyrimidine|4,6-Dichloropyrimidin-5-amine|4,6-二氯-5-氨基嘧啶|5-Amino-4,6-dichloropyrimidine|NSC 7851|4,6...

General Information

Structure

Molecular Formula

C₄H₃Cl₂N₃

Molecular Mass

163.99272

Exact Mass

162.97040247

Charge

InChI

InChI=1S/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2

InChIKey

NIGDWBHWHVHOAD-UHFFFAOYSA-N

Canonic Smiles

Clc1ncnc(c1N)Cl

Isomeric Smiles

c1nc(c(c(n1)Cl)N)Cl

Calculated Properties

JChem

Acid pKa

18.61073

H Acceptors

H Donor

LogD (pH = 5.5)

0.86925316

LogD (pH = 7.4)

0.8692532

Log P

0.8692532

Molar Refractivity

39.1549

Polarizability

13.724436

Polar Surface Area

51.8

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

4,6-dichloropyrimidin-5-amine

IUPAC Traditional name

4,6-dichloropyrimidin-5-amine

Synonyms

5-Amino-4,6-dichloropyrimidine4,6-Dichloropyrimidin-5-amine4,6-二氯-5-氨基嘧啶5-Amino-4,6-dichloropyrimidine4,6-Dichloro-5-pyrimidinamineNSC 78514,6-Dichloro-pyrimidin-5-ylamine4,6-dichloropyrimidin-5-amine5-Amino-4,6-dichloropyrimidine5-氨基-4,6-二氯嘧啶

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

Beilstein Number

PubChem CID